GaN及其Ga空位的电子结构  

The electronic structure of GaN and a single Ga vacancy in GaN crystal

作　　者：何军[1] 郑浩平[1] 

机构地区：[1]同济大学玻尔固体物理研究所,上海200092

出　　处：《物理学报》2002年第11期2580-2588,共9页Acta Physica Sinica

基　　金：国家自然科学基金 (批准号 :6 9876 0 2 8)资助的课题

摘　　要：用团簇埋入自洽计算法对宽禁带半导体GaN的电子结构进行了自旋极化的、全电子、全势场的从头计算 ,得到了与实验值符合的GaN晶体禁带宽度以及价带中N 2p带、N 2s带和Ga 3d带之间的相对位置 .在此基础上Ga空位计算 (无晶格畸变 )显示 ,Ga空位周围的费米面显著高于正常GaN晶格的费米面 .因此Ga空位周围N原子的处于费米面上的The spin polarized, all electron, full potential ab initio calculations have been performed for the electronic structure of a wide band gap semiconductor GaN using the self consistent cluster embedding (SCCE) calculation method. The obtained band gap and relative positions of N 2p, N 2s and Ga 3d valence bands agree with the experimental data. Using the bulk results, the electronic structure of a single Ga-vacancy in GaN crystal (without lattice distortion) is calculated. It is shown that the Fermi level around the Ga-vacancy is much higher than the Fermi level of a normal lattice. So it should be easy for the 2p electrons at the Fermi level, which belongs to the N atoms around the Ga-vacancy, to become conducting electrons at the normal lattice.

关 键 词：Ga空位 GAN 电子结构 氮化镓 自旋极化 宽禁带半导体 

分 类 号：O471.5[理学—半导体物理]